(5S)-3-[5,6-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine

C21H19F3N4OS2 — CID 168908808

About (5S)-3-[5,6-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine

(5S)-3-[5,6-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine (PubChem CID 168908808) has the molecular formula C21H19F3N4OS2 and a molecular weight of 464.54 g/mol. Its IUPAC name is (5S)-3-[5,6-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine.

Molecular Properties

• Compound Name: (5S)-3-[5,6-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
• PubChem CID: 168908808
• Molecular Formula: C21H19F3N4OS2
• Molecular Weight: 464.54 g/mol
• Exact Mass: 464.10
• IUPAC Name: (5S)-3-[5,6-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine
• SMILES: Cc1ccc([C@@H]2CONC(c3c(Sc4cccc(C(F)(F)F)c4)nnc(C)c3C)=N2)s1
• InChI: InChI=1S/C21H19F3N4OS2/c1-11-7-8-17(30-11)16-10-29-28-19(25-16)18-12(2)13(3)26-27-20(18)31-15-6-4-5-14(9-15)21(22,23)24/h4-9,16H,10H2,1-3H3,(H,25,28)/t16-/m0/s1
• InChIKey: UCGUNVIOYKWKAD-INIZCTEOSA-N
• XLogP: 5.66
• TPSA: 59.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.54
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[5,6-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine?

The IUPAC name of (5S)-3-[5,6-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine (CID 168908808) is (5S)-3-[5,6-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine.

What is the SMILES notation for (5S)-3-[5,6-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine?

The canonical SMILES for (5S)-3-[5,6-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine is Cc1ccc([C@@H]2CONC(c3c(Sc4cccc(C(F)(F)F)c4)nnc(C)c3C)=N2)s1.

What is the InChIKey of (5S)-3-[5,6-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine?

The InChIKey is UCGUNVIOYKWKAD-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19F3N4OS2/c1-11-7-8-17(30-11)16-10-29-28-19(25-16)18-12(2)13(3)26-27-20(18)31-15-6-4-5-14(9-15)21(22,23)24/h4-9,16H,10H2,1-3H3,(H,25,28)/t16-/m0/s1.

What are the key properties of (5S)-3-[5,6-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine?

(5S)-3-[5,6-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine has a molecular weight of 464.54 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-[5,6-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpyridazin-4-yl]-5-(5-methylthiophen-2-yl)-5,6-dihydro-2H-1,2,4-oxadiazine is sourced from PubChem (CID 168908808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).